2-(1H-1,2,4-triazol-1-yl)ethanimidamide hydrochloride

• ChemBase ID: 112886
• Molecular Formular: C4H8ClN5
• Molecular Mass: 161.59282
• Monoisotopic Mass: 161.04682296
• SMILES: n1cnn(CC(=N)N)c1.Cl
• Canonical SMILES: NC(=N)Cn1cncn1.Cl
• InChI: InChI=1S/C4H7N5.ClH/c5-4(6)1-9-3-7-2-8-9;/h2-3H,1H2,(H3,5,6);1H
• InChIKey: FBNDNXPYRARUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,2,4-triazol-1-yl)ethanimidamide hydrochloride
• IUPAC Traditional name: 2-(1,2,4-triazol-1-yl)ethanimidamide hydrochloride
• Synonyms: 2-(1H-1,2,4-triazol-1-yl)ethanimidamide hydrochloride

Database IDs

• MDL Number: MFCD00214694
• PubChem SID: 162097730
• PubChem CID: 46779067

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.958301
• LogD (pH = 7.4): -3.831819
• Log P: -1.5445449
• Molar Refractivity: 54.6364 cm^3
• Polarizability: 11.858679 Å^3
• Polar Surface Area: 80.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263 °C

Product Information

• Purity: >95%